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Fixing HPC version of jast grad only

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This commit is contained in:
Anthony Scemama 2024-12-14 15:33:34 +01:00
parent 26f913518a
commit d3ac2a01e5
1 changed files with 4 additions and 1 deletions
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org/qmckl_jastrow_champ.org
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@ -11767,7 +11767,8 @@ qmckl_compute_jastrow_champ_factor_een_grad_hpc(const qmckl_context context,
#pragma omp parallel for #pragma omp parallel for
#endif #endif
for (size_t nw = 0; nw < (size_t) walk_num; ++nw) { for (size_t nw = 0; nw < (size_t) walk_num; ++nw) {
memset(&factor_een_grad[elec_num*3*nw], 0, elec_num*3*sizeof(double)); double* const restrict factor_een_grad_0nw = &(factor_een_grad[elec_num*3*nw]);
memset(factor_een_grad_0nw, 0, elec_num*3*sizeof(double));
} }
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
@ -11779,6 +11780,7 @@ qmckl_compute_jastrow_champ_factor_een_grad_hpc(const qmckl_context context,
#endif #endif
for (size_t nw = 0; nw < (size_t) walk_num; ++nw) { for (size_t nw = 0; nw < (size_t) walk_num; ++nw) {
double* const restrict factor_een_grad_0nw = &(factor_een_grad[elec_num*3*nw]); double* const restrict factor_een_grad_0nw = &(factor_een_grad[elec_num*3*nw]);
memset(factor_een_grad_0nw, 0, elec_num*3*sizeof(double));
for (size_t n = 0; n < (size_t) dim_c_vector; ++n) { for (size_t n = 0; n < (size_t) dim_c_vector; ++n) {
const size_t l = lkpm_combined_index[n]; const size_t l = lkpm_combined_index[n];
const size_t k = lkpm_combined_index[n+ dim_c_vector]; const size_t k = lkpm_combined_index[n+ dim_c_vector];
@ -12972,6 +12974,7 @@ assert(qmckl_jastrow_champ_provided(context));
if (fabs(total_j_grad[k][m][e] - total_j_deriv[k][m][e]) > 1e-12) { if (fabs(total_j_grad[k][m][e] - total_j_deriv[k][m][e]) > 1e-12) {
printf("%ld %ld %ld\n", k, m, e); printf("%ld %ld %ld\n", k, m, e);
printf("total_j_grad = %20.15e\n", total_j_grad[k][m][e]); printf("total_j_grad = %20.15e\n", total_j_grad[k][m][e]);
fflush(stdout);
} }
assert (fabs(total_j_deriv[k][m][e] - total_j_grad[k][m][e]) < 1.e-12); assert (fabs(total_j_deriv[k][m][e] - total_j_grad[k][m][e]) < 1.e-12);
} }